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Table 5 HPTML models obtained with different datasets vs. alternative heuristics

From: MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

Algorithma

Data

Heuristic

nreaccb

npairsc

R2

SEE

F

p-level

ML

OD

H0

332

0

0.55

37.1

59.2

 < 0.05

HPTML

OD

H1

332

107626

0.81

29.5

1332.2

 < 0.05

 

OD

H2

332

107626

0.64

39.3

603.0

 < 0.05

HPTML

ODMC

H1

332

109298

0.96

13.5

7560.6

 < 0.05

 + MC

ODMC

H2

332

109298

0.66

38.7

631.4

 < 0.05

  1. aOD Original Data, MC Monte Carlo, ODMC OD + MC enriched dataset
  2. bnreacc Number of reactions present in our dataset
  3. cnpairs Number of pairs of reactions present in our dataset
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Journal of Cheminformatics

ISSN: 1758-2946

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